(3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole

C15H29N — CID 161153492

IUPAC(3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
SMILESCC(C)(C)C1C[C@@H]2C[C@H](C(C)(C)C)C[C@@H]2N1
InChIInChI=1S/C15H29N/c1-14(2,3)11-7-10-8-13(15(4,5)6)16-12(10)9-11/h10-13,16H,7-9H2,1-6H3/t10-,11-,12-,13?/m0/s1
InChIKeyUOZMXPITDKXOSO-TXRDPFJMSA-N
MW223.40 g/mol
LogP3.84
Rot. Bonds

About (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole

(3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole (PubChem CID 161153492) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
PubChem CID161153492
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name(3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
SMILESCC(C)(C)C1C[C@@H]2C[C@H](C(C)(C)C)C[C@@H]2N1
InChIInChI=1S/C15H29N/c1-14(2,3)11-7-10-8-13(15(4,5)6)16-12(10)9-11/h10-13,16H,7-9H2,1-6H3/t10-,11-,12-,13?/m0/s1
InChIKeyUOZMXPITDKXOSO-TXRDPFJMSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole with MolForge

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Related Compounds

(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
1,3-ditert-butylcyclopentane;ethane
CID 161179598
2-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine
CID 137457040
6-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 153432381
6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 43185318
4-tert-butyl-5,7,10-triazatricyclo[6.4.0.02,6]dodecane
CID 163997811
2-[2-(azetidin-3-yl)-2-methylpropyl]-4-tert-butylazetidine
CID 139342130
(3aS,5S,6aS)-5-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 58853131
3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 154601200
1,3-ditert-butylcyclohexane;sulfane
CID 159387743
1-tert-butyl-3-[(3-tert-butylcyclobutyl)methyl]cyclobutane
CID 59391818
3-tert-butylbicyclo[3.2.1]octane
CID 21352039

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole?
The IUPAC name of (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole (CID 161153492) is (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole.
What is the SMILES notation for (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole?
The canonical SMILES for (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole is CC(C)(C)C1C[C@@H]2C[C@H](C(C)(C)C)C[C@@H]2N1.
What is the InChIKey of (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole?
The InChIKey is UOZMXPITDKXOSO-TXRDPFJMSA-N. The full InChI is InChI=1S/C15H29N/c1-14(2,3)11-7-10-8-13(15(4,5)6)16-12(10)9-11/h10-13,16H,7-9H2,1-6H3/t10-,11-,12-,13?/m0/s1.
What are the key properties of (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole?
(3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole has a molecular weight of 223.40 g/mol, XLogP of 3.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole is sourced from PubChem (CID 161153492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).